title: Fitting coarse-grained distribution functions through an iterative force-matching method.
abstract: An iterative coarse-graining method is developed for systematically converting an atomistic force field to a model at lower resolution that is able to accurately reproduce the distribution functions defined in the coarse-grained potential. The method starts from the multiscale coarse-graining (MS-CG) approach, and it iteratively refines the distribution functions using repeated applications of the MS-CG algorithm. It is justified on the basis of the force matching normal equation, which can be considered a discrete form of the Yvon-Born-Green equation in liquid state theory. Numerical results for molecular systems involving pairwise nonbonded and three-body bonded interactions are obtained, and comparison with other approaches in literature is provided.
authors.affiliation: Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, University of Chicago, 5735 S. Ellis Ave., Chicago, Illinois 60637, USA.
authors.forename: Lanyuan
authors.initials: L
authors.lastname: Lu
authors.forename: James F
authors.initials: JF
authors.lastname: Dama
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth
mesh_terms: D000465:Algorithms; D006586:Hexanes / Q000737:chemistry*; D000432:Methanol / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D014867:Water / Q000737:chemistry*
chemical_list: D006586:Hexanes; D014867:Water; D000432:Methanol